2-azaniumyl-5-[[1-[(2-oxidanidyl-2-oxidanylidene-ethyl)amino]-1-oxidanylidene-3-(2-oxidanyl-2-phenyl-ethanoyl)sulfanyl-propan-2-yl]amino]-5-oxidanylidene-pentanoate

Systemtic Name: 2-azaniumyl-5-[[1-[(2-oxidanidyl-2-oxidanylidene-ethyl)amino]-1-oxidanylidene-3-(2-oxidanyl-2-phenyl-ethanoyl)sulfanyl-propan-2-yl]amino]-5-oxidanylidene-pentanoate Openeye Name: 2-azaniumyl-5-[[1-[(2-hydroxy-2-phenyl-acetyl)sulfanylmethyl]-2-[(2-oxido-2-oxo-ethyl)amino]-2-oxo-ethyl]amino]-5-oxo-pentanoate CAS Name: 2-ammonio-5-[[3-[(2-hydroxy-1-oxo-2-phenylethyl)thio]-1-[(2-oxido-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate IUPAC Name: 2-azaniumyl-5-[[3-(2-hydroxy-2-phenylacetyl)sulfanyl-1-[(2-oxido-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate Traditional Name: 2-ammonio-5-keto-5-[[2-keto-2-[(2-keto-2-oxido-ethyl)amino]-1-[(mandeloylthio)methyl]ethyl]amino]valerate Formula: C18H22N3O8S- MolecularWeight: 440.44758

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(C(=O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O

Isomeric SMILES

C1=CC=C(C=C1)C(C(=O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O

InChI

InChI=1S/C18H23N3O8S/c19-11(17(27)28)6-7-13(22)21-12(16(26)20-8-14(23)24)9-30-18(29)15(25)10-4-2-1-3-5-10/h1-5,11-12,15,25H,6-9,19H2,(H,20,26)(H,21,22)(H,23,24)(H,27,28)/p-1